2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile

C69H52N4 — CID 164758482

About 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile

2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile (PubChem CID 164758482) has the molecular formula C69H52N4 and a molecular weight of 937.20 g/mol. Its IUPAC name is 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile
• PubChem CID: 164758482
• Molecular Formula: C69H52N4
• Molecular Weight: 937.20 g/mol
• Exact Mass: 936.42
• IUPAC Name: 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1cc(-c2ccccc2)cc(/C(C=C)=C/CC)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)C(C)(C)c1cc(N(c2ccccc2)c2c(C#N)cc(-c4ccccc4)cc2-c2ccccc2)ccc1-3
• InChI: InChI=1S/C69H52N4/c1-6-23-47(7-2)61-42-54(49-26-15-9-16-27-49)44-66(71-5)68(61)73(57-32-21-12-22-33-57)58-35-34-51-40-63-60-37-36-59(45-65(60)69(3,4)64(63)43-53(51)39-58)72(56-30-19-11-20-31-56)67-55(46-70)38-52(48-24-13-8-14-25-48)41-62(67)50-28-17-10-18-29-50/h7-45H,2,6H2,1,3-4H3/b47-23+
• InChIKey: OSXXZEFGAVAZSH-DFOLBWOYSA-N
• XLogP: 19.49
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.20
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile?

The IUPAC name of 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile (CID 164758482) is 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile.

What is the SMILES notation for 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile?

The canonical SMILES for 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile is [C-]#[N+]c1cc(-c2ccccc2)cc(/C(C=C)=C/CC)c1N(c1ccccc1)c1ccc2cc3c(cc2c1)C(C)(C)c1cc(N(c2ccccc2)c2c(C#N)cc(-c4ccccc4)cc2-c2ccccc2)ccc1-3.

What is the InChIKey of 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile?

The InChIKey is OSXXZEFGAVAZSH-DFOLBWOYSA-N. The full InChI is InChI=1S/C69H52N4/c1-6-23-47(7-2)61-42-54(49-26-15-9-16-27-49)44-66(71-5)68(61)73(57-32-21-12-22-33-57)58-35-34-51-40-63-60-37-36-59(45-65(60)69(3,4)64(63)43-53(51)39-58)72(56-30-19-11-20-31-56)67-55(46-70)38-52(48-24-13-8-14-25-48)41-62(67)50-28-17-10-18-29-50/h7-45H,2,6H2,1,3-4H3/b47-23+.

What are the key properties of 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile?

2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile has a molecular weight of 937.20 g/mol, XLogP of 19.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile is sourced from PubChem (CID 164758482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).